2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

C23H21ClN4OS — CID 17479601

IUPAC2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCc1nc(CCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H21ClN4OS/c1-16-26-20(15-30-16)11-12-25-22(29)13-18-14-28(21-5-3-2-4-6-21)27-23(18)17-7-9-19(24)10-8-17/h2-10,14-15H,11-13H2,1H3,(H,25,29)
InChIKeyCDMQLNGALFCUOG-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.86
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 17479601) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID17479601
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCc1nc(CCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H21ClN4OS/c1-16-26-20(15-30-16)11-12-25-22(29)13-18-14-28(21-5-3-2-4-6-21)27-23(18)17-7-9-19(24)10-8-17/h2-10,14-15H,11-13H2,1H3,(H,25,29)
InChIKeyCDMQLNGALFCUOG-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide (CID 17479601) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide is Cc1nc(CCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is CDMQLNGALFCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-16-26-20(15-30-16)11-12-25-22(29)13-18-14-28(21-5-3-2-4-6-21)27-23(18)17-7-9-19(24)10-8-17/h2-10,14-15H,11-13H2,1H3,(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 436.97 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 17479601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).